
 compound 39 [PMID: 23581530]

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.1698    2.2672    5.2333 C   0  0  0  0  0
    3.5781    2.5786    3.8019 C   0  0  0  0  0
    4.5236    1.5138    3.2395 C   0  0  0  0  0
    4.9211    1.7622    1.7794 C   0  0  0  0  0
    5.7561    3.0301    1.5979 C   0  0  0  0  0
    6.1265    3.2758    0.1315 C   0  0  0  0  0
    6.8232    4.6032   -0.0103 C   0  0  0  0  0
    6.1861    5.8069   -0.2151 C   0  0  0  0  0
    7.1450    6.8310   -0.1842 C   0  0  0  0  0
    8.4016    6.2332    0.0044 C   0  0  0  0  0
    8.2091    4.8274    0.0953 N   0  0  0  0  0
    9.1836    3.7954    0.2794 C   0  0  0  0  0
    8.8300    2.6290    0.4097 O   0  0  0  0  0
   10.6292    4.2179    0.3077 C   0  0  0  0  0
   11.6038    3.0418    0.4184 C   0  0  0  0  0
   13.0426    3.5524    0.5165 C   0  0  0  0  0
   14.0789    2.4638    0.5696 C   0  0  0  0  0
   15.2136    2.5494    0.1281 O   0  0  0  0  0
   13.6960    1.3732    1.2532 O   0  0  0  0  0
    9.5415    7.0712    0.0828 C   0  0  0  0  0
    9.3953    8.4611   -0.0207 C   0  0  0  0  0
    8.1543    9.0435   -0.2018 C   0  0  0  0  0
    7.0240    8.2341   -0.2874 C   0  0  0  0  0
   10.7938    9.4629    0.0882 Cl  0  0  0  0  0
    2.5026    3.0475    5.6134 H   0  0  0  0  0
    4.0456    2.2226    5.8887 H   0  0  0  0  0
    2.6432    1.3099    5.2939 H   0  0  0  0  0
    4.0570    3.5629    3.7915 H   0  0  0  0  0
    2.6803    2.6464    3.1767 H   0  0  0  0  0
    4.0336    0.5341    3.3007 H   0  0  0  0  0
    5.4263    1.4550    3.8596 H   0  0  0  0  0
    4.0179    1.8165    1.1595 H   0  0  0  0  0
    5.4990    0.9002    1.4241 H   0  0  0  0  0
    6.6642    2.9644    2.2097 H   0  0  0  0  0
    5.1938    3.8967    1.9643 H   0  0  0  0  0
    5.2030    3.3118   -0.4630 H   0  0  0  0  0
    6.6967    2.4456   -0.2910 H   0  0  0  0  0
    5.1160    5.9327   -0.3283 H   0  0  0  0  0
   10.7789    4.8539    1.1860 H   0  0  0  0  0
   10.8575    4.7530   -0.6200 H   0  0  0  0  0
   11.4977    2.3811   -0.4511 H   0  0  0  0  0
   11.3561    2.4386    1.3003 H   0  0  0  0  0
   13.1678    4.1757    1.4089 H   0  0  0  0  0
   13.2646    4.1699   -0.3622 H   0  0  0  0  0
   14.4855    0.7922    1.2406 H   0  0  0  0  0
   10.5437    6.6941    0.2311 H   0  0  0  0  0
    8.0517   10.1227   -0.2735 H   0  0  0  0  0
    6.0445    8.6865   -0.4226 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
compound 39 [PMID: 23581530]

>  <PubChem CID>
71655222

>  <Formula>
C19H24ClNO3

>  <Molecular Weight>
349.855000

>  <IUPAC Name>
5-(6-chloro-2-hexylindol-1-yl)-5-oxopentanoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC2=C(N1C(=O)CCCC(=O)O)C=C(C=C2)Cl

>  <Isomeric SMILES>
CCCCCCC1=CC2=C(N1C(=O)CCCC(=O)O)C=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C19H24ClNO3/c1-2-3-4-5-7-16-12-14-10-11-15(20)13-17(14)21(16)18(22)8-6-9-19(23)24/h10-13H,2-9H2,1H3,(H,23,24)

>  <InChI Key>
KNTPSPKZGNVRML-UHFFFAOYSA-N

